13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C33H33ClF2N6O3 — CID 165158669

About 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165158669) has the molecular formula C33H33ClF2N6O3 and a molecular weight of 635.12 g/mol. Its IUPAC name is 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

• Compound Name: 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• PubChem CID: 165158669
• Molecular Formula: C33H33ClF2N6O3
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.23
• IUPAC Name: 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• SMILES: C=CC(=O)N1CC2CCNc3c(F)c(-c4c(O)cccc4Cl)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C33H33ClF2N6O3/c1-6-22(44)40-15-19-11-13-38-29-25-31(27(36)24(26(29)35)23-20(34)8-7-9-21(23)43)42(30-17(4)10-12-37-28(30)16(2)3)33(45)39-32(25)41(19)14-18(40)5/h6-10,12,16,18-19,38,43H,1,11,13-15H2,2-5H3
• InChIKey: YGJHKCZFVBUURP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The IUPAC name of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165158669) is 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

What is the SMILES notation for 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The canonical SMILES for 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CC2CCNc3c(F)c(-c4c(O)cccc4Cl)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The InChIKey is YGJHKCZFVBUURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O3/c1-6-22(44)40-15-19-11-13-38-29-25-31(27(36)24(26(29)35)23-20(34)8-7-9-21(23)43)42(30-17(4)10-12-37-28(30)16(2)3)33(45)39-32(25)41(19)14-18(40)5/h6-10,12,16,18-19,38,43H,1,11,13-15H2,2-5H3.

What are the key properties of 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 635.12 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2-chloro-6-hydroxyphenyl)-12,14-difluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165158669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).